扩散系数总结

1.离子液体在其他溶剂中的扩散系数7.五种1-乙基-3-甲基咪唑型离子液体在水溶液中无限稀释，温度范围303.2-323.2K下的扩散系数Taylordispersionmethod9.甲醇/[BMIM][PF6]体系中，25℃下不同[BMIM][PF6]浓度的相互扩散系数42.[C4C1im]BF4,[C4C1im][N(OTf)2]，[C4C1im]PF6三种离子液体在甲醇，CH2Cl2中的扩散系数2.其他物质在离子液体中的扩散系数2.1具有氧化还原活性的分子在离子液体中的扩散系数5.水在离子液体[BMIM][TFSI]中的反常扩散6.三碘化物在混合离子液体中的扩散系数MPII,EMIC,EMIDCA,EMIBF4,EMINTf214.CO,DPA,DPCP在不同离子液体中的扩散系数17.CO2在离子液体中的扩散系数41.气体在[BMIM][PF6]中的扩散系数和离子液体的自扩散系数20.气体在五种鏻型离子液体中的扩散系数21.25℃下三碘化物在两种离子液体混合物中的扩散系数431,1,1,2-tetrafluoroethane(R-134a)在七种离子液体中的扩散系数3.离子液体的自扩散系数3.11-ethyl-3-methylimidazoliumtetrafluoroborate([emim][BF4])和LiBF4混合LiBF4六种不同浓度下离子的自扩散系数3.EMIBF4，EMITFSI，BPBF4，BPTFSI中阳离子和阴离子的自扩散系数4.咪唑型离子液体分子动力学模拟自扩散8.[BMIM][PF6]（自制和购买两种）在不同温度下的自扩散系数10.胍基型离子液体的自扩散研究模型11.[bmim][PF6]的分子动力学研究12.N-methyl-N-propyl-pyrrolidiniumbis-(trifluoromethanesulfonyl)imide(PYR13TFSI)和LiTFSI混合体系中不同温度和组成下离子的自扩散系数13.(1−x)(BMITFSI),xLiTFSIx＜0.415.质子传递的离子液体的自扩散系数16.DEME-TFSA和DEME-TFSA-Li的自扩散系数18用pulsedfieldgradientNMR测离子液体和离子液体混合物的传递性质41.气体在[BMIM][PF6]中的扩散系数和离子液体的自扩散系数25.离子液体不同侧链长度对扩散的影响1.离子液体在其他溶剂中的扩散系数2.其他物质在离子液体中的扩散系数2.1具有氧化还原活性的分子在离子液体中的扩散系数离子液体1-butyl-3-methylimidazoliumbis-(trifluoromethylsulfonyl)amide[BMIM][TFSI]butyltriethylammoniumbis(trifluoromethylsulfonyl)amide)[Et3BuN][TFSI]N-methyl-N-butylpyrrolidiniumbis{(trifluoromethyl)sulfonyl}-amide[Pyr][TFSI]被测的氧化还原对DodziZigah,JalalGhilane,CorinneLagrost,andPhilippeHapiot.Variationsofdiffusioncoefficientsofredoxactivemoleculesinroomtemperatureionicliquidsuponelectrontransfer.J.Phys.Chem.B,2008,112(47),14952-149583.离子液体的自扩散系数3.11-ethyl-3-methylimidazoliumtetrafluoroborate([emim][BF4])和LiBF4混合LiBF4六种不同浓度下离子的自扩散系数Fig.1Arrheniusplotsoftheself-diffusioncoefficientsfor(a)Li,(b)BF4,and(c)[emim].在[emim][BF4]中，尽管[emim]分子大小比[BF4]大，但是[emim]扩散比[BF4]稍微快一点，说明[BF4]不是以单个离子扩散的。在[Li][emim][BF4]二元体系中，[emim]扩散最快，然后是BF4，Li最慢。最小的离子尺寸扩散最慢。HayamizuK,AiharaY,NakagawaH,NukudaT,PriceWS.Ionicconductionandiondiffusioninbinaryroom-temperatureionicliquidscomposedof[emim][BF4]andLiBF4.JOURNALOFPHYSICALCHEMISTRYB,108(2004):19527-195323.EMIBF4，EMITFSI，BPBF4，BPTFSI中阳离子和阴离子的自扩散系数1-ethyl-3-methylimidazoliumtetrafluoroborate(EMIBF4)1-ethyl-3-methylimidazoliumbis(trifluoromethylsulfonyl)imide(EMITFSI)1-butylpyridiniumtetrafluoroborate(BPBF4)1-butylpyridiniumbis(trifluoromethylsulfonyl)imide(BPTFSI)N.A.Stolwijk,Sh.Obeidi.Combinedanalysisofself-diffusion,conductivity,andviscositydataonroomtemperatureionicliquids.ElectrochimicaActa,54(2009),1645-16535.咪唑型离子液体分子动力学模拟自扩散1-alkyl-3-methylimidazolium[amim](+)(alkyl=methyl,ethyl,propyl,andbutyl)familywithPF6-,NO3-,andCl-counterions模拟结果TableII.SimulatedcationandaniondiffusioncoefficientsDi(in10−11m2s−1)andcationictransferencenumbersofionicliquidsatdifferenttemperaturesfromMSDplots.Themeltingpointsforionicliquidsfromliteraturearealsoreported.IL([amim][X])T(K)D+D−t+Tmp(K)[dmim][Cl]4232.701.850.593398a[dmim][NO3]3833.942.950.572357a[dmim][PF6]3763.832.040.652362b[emim][Cl]3772.431.530.614360a[emim][NO3]3795.033.860.566312a[emim][PF6]3703.662.050.641333a[pmim][Cl]3841.551.380.529333a[pmim][NO3]3774.123.430.546[pmim][PF6]3733.361.850.645313a[bmim][Cl]3800.680.640.515340a[bmim][NO3]3792.592.290.531[bmim][PF6]3742.702.010.573279aaFromRefs.4,66.bFromDzyubaandBartsch,Ref.67.TableIII.Thediffusioncoefficient(in10−11m2s−1)forthecationsandanionsfromtheslopeofMSDplots(withvaluesinparentheses)andintegrationoftheVACFs(withthestandarddeviationsinparentheses)andthecationictransferencenumbert+for12ionicliquidsatT=400K.IL([amim][X])MSDVACFD+()D−()t+D+D−t+[dmim][Cl]1.46(0.56)0.96(0.45)0.602.9(0.7)2.7(0.7)0.52[dmim][NO3]4.72(0.78)3.91(0.75)0.557.2(0.6)6.0(0.8)0.54[dmim][PF6]3.69(0.67)2.31(0.60)0.626.6(1.1)4.4(1.1)0.60[emim][Cl]3.78(0.74)2.59(0.62)0.595.7(1.1)5.6(1.3)0.50[emim][NO3]6.74(0.82)5.61(0.78)0.559.3(1.2)8.4(1.3)0.53[emim][PF6]5.74(0.75)3.04(0.61)0.657.8(1.4)4.8(1.6)0.62[pmim][Cl]2.61(0.74)2.20(0.68)0.544.9(0.8)5.5(0.9)0.47[pmim][NO3]4.97(0.74)4.47(0.70)0.538.2(0.7)8.3(0.9)0.50[pmim][PF6]4.71(0.74)2.79(0.63)0.635.0(1.0)4.3(1.0)0.54[bmim][Cl]0.72(0.39)0.75(0.37)0.492.5(1.0)3.2(1.2)0.44[bmim][NO3]4.70(0.78)4.47(0.78)0.515.4(1.1)4.9(1.2)0.53[bmim][PF6]4.56(0.77)3.15(0.68)0.595.8(1.0)4.8(1.0)0.55FirstcitationinarticleTableIV.CationandaniondiffusioncoefficientsDi(in10−11m2s−1)forvariousionicliquidsfromthepresentsimulationsat400Kandtherecentliterature.Inallreferences,thesimulateddiffusioncoefficientsarecalculatedfromtheEinsteinrelationexceptforRefs.40,41whichusedintegrationoftheVACF(t).RTILD+D−OurSimulationsExpt.OurSimulationsExpt.workwork[dmim][Cl]1.461.09,a11,b43c0.960.88,a8,b38c[dmim][PF6]3.692.6,a4.7,d12b2.311.3,a3.2,d6b[emim][Cl]3.7817.0,a34,e3.6f2.599.4,a19.9,e1.4f[emim][NO3]6.743.1,g9.6,h5.1,i14.9j5.611.65,g5.8,h4.8,i15.5j[emim][PF6]5.742.3,i5.6,k0.13a3.041.05,i3.54,k0.13a[bmim][Cl]0.7222.3,a1.4l0.7511.4,a3.1l[bmim][NO3]4.705.3,m23.8n4.474.5,m27.5n[bmim][PF6]4.565.6,a14.1,o24.4,p3.5q20.91r3.152.8,a6.2,o20.5,p2.9q17.86raReference37.bReference18,unitedatomforcefield.cReference18,explicitatomforcefield.dReference30.eReference41,forcefieldofUrahataandRibeir